ChemSpider 2D Image | 2-Hexyn-1-ol | C6H10O

2-Hexyn-1-ol

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID63016

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

212-128-6 [EINECS]
2-Hexin-1-ol [German] [ACD/IUPAC Name]
2-Hexyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2-Hexyn-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
764-60-3 [RN]
Hex-2-in-1-ol
Hex-2-yn-1-ol
MFCD00039540 [MDL number]
[764-60-3]
2-chloro-1-(6-diethoxyphosphorylhexoxy)-4-methoxybenzene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

630829_ALDRICH [DBID]
AI3-37257 [DBID]
ZINC01845729 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar A13339
      23-36-60 Alfa Aesar A13339
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13339
      H302 Alfa Aesar A13339
      P264-P270-P301+P312-P330-P501a Alfa Aesar A13339
      Warning Alfa Aesar A13339
  • Gas Chromatography
    • Retention Index (Kovats):

      878 (estimated with error: 41) NIST Spectra mainlib_114720, replib_53362
    • Retention Index (Normal Alkane):

      847 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50C (3min) => 4C/min =>200C =>8C/min=>240C (5min) =>50C/min =>290C(5min); CAS no: 764603; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, D.-S.; Kim, N.-S., Identification of fragrances from chestnut blossom by gas chromatography-ion trap mass spectrometry, Bull. Korean Chem. Soc., 23(11), 2002, 1647-1650.) NIST Spectra nist ri
    • Retention Index (Linear):

      820.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 764603; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 140.5±8.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 44.0±6.0 kJ/mol
Flash Point: 48.6±11.4 °C
Index of Refraction: 1.455
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.21
ACD/KOC (pH 5.5): 97.36
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.21
ACD/KOC (pH 7.4): 97.36
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 108.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.338e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22087 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.914E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -4.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7300
   Biowin6 (MITI Non-Linear Model):   0.8813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9672
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  39.5 Pa (0.296 mm Hg)
  Log Koa (Koawin est  ): 5.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-008 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-006 
       Mackay model           :  6.08E-006 
       Octanol/air (Koa) model:  8.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8739 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.311
      Log Koc:  0.920 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.153 (BCF = 1.422)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        838  hours   (34.92 days)
    Half-Life from Model Lake :       9225  hours   (384.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.945           7.8          1000       
   Water     42.5            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 368 hr




                    

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